material

LiPd

ID:

mp-2744

DOI:

10.17188/1201653


Tags: Lithium palladium (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.433 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 176.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 176.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 210.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 210.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 88.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 183.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.003 176.2
C (mp-66) <1 1 1> <0 0 1> 0.005 88.3
C (mp-66) <1 0 0> <1 0 0> 0.006 152.7
Mg (mp-153) <1 0 0> <1 0 1> 0.007 217.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.009 321.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.017 187.9
InP (mp-20351) <1 1 1> <0 0 1> 0.018 61.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 117.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.027 281.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.027 176.2
GaN (mp-804) <1 0 1> <1 1 1> 0.028 171.6
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.029 142.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.029 217.2
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.030 54.3
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.032 217.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.035 169.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.037 152.7
BN (mp-984) <1 0 1> <1 0 0> 0.038 141.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.038 117.5
CdS (mp-672) <1 0 1> <1 0 0> 0.042 129.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.043 94.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.045 223.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.045 187.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.047 169.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.047 187.9
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.048 142.4
GaSe (mp-1943) <1 1 0> <1 1 1> 0.049 235.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.050 210.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.050 142.4
GaN (mp-804) <0 0 1> <0 0 1> 0.055 27.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.059 117.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.059 152.7
Au (mp-81) <1 0 0> <1 0 0> 0.062 35.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.062 88.3
Te2W (mp-22693) <1 1 0> <1 0 0> 0.065 223.2
SiC (mp-11714) <1 1 1> <1 1 0> 0.074 162.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.078 293.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.078 187.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.078 169.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.079 117.5
CsI (mp-614603) <1 1 1> <1 0 1> 0.082 108.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.083 339.5
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.088 107.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 77 34 0 0 0
77 156 34 0 0 0
34 34 123 0 0 0
0 0 0 22 -0 0
0 0 0 -0 22 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
8.7 -4 -1.3 0 0 0
-4 8.7 -1.3 0 0 0
-1.3 -1.3 8.9 0 0 0
0 0 0 46.2 0 0
0 0 0 0 46.2 0
0 0 0 0 0 25.5
Shear Modulus GV
36 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.66598
0.66598 -0.66598 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.66598 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pd
Final Energy/Atom
-3.9742 eV
Corrected Energy
-7.9484 eV
-7.9484 eV = -7.9484 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104770
  • 104771
  • 659883

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)